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CAS 23914-82-1 2-(3-BROMO-4-BUTOXYPHENYL)ACETIC ACID molecular structure lightbox
CAS RN: 23914-82-1

2-(3-BROMO-4-BUTOXYPHENYL)ACETIC ACID

  • Product code: SSC-116844
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 23914-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23914-82-1 / 2-(3-bromo-4-butoxyphenyl)acetic acid

Standard CAS: 23914-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23914-82-1
Multi CAS
No
Molecular Formula
C12H15BrO3
Molecular Weight
287.150000
Exact Mass
286.020460
SMILES
CCCCOC1=C(C=C(C=C1)CC(=O)O)Br
InChI
InChI=1S/C12H15BrO3/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKey
OTPJLWRFALCRKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.88
TPSA
46.53

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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